08 Oct 2021
| 08 Oct 2021
Reactive transport model of kinetically controlled celestite to barite replacement
Fluid Systems Modelling, GFZ German Research Centre for Geosciences, Telegrafenberg, 14473 Potsdam, Germany
Institute of Geosciences, University of Potsdam, Karl-Liebknecht-Str. 24/25, 14476 Potsdam, Germany
Maria Wetzel
Fluid Systems Modelling, GFZ German Research Centre for Geosciences, Telegrafenberg, 14473 Potsdam, Germany
Marco De Lucia
Fluid Systems Modelling, GFZ German Research Centre for Geosciences, Telegrafenberg, 14473 Potsdam, Germany
Michael Kühn
Fluid Systems Modelling, GFZ German Research Centre for Geosciences, Telegrafenberg, 14473 Potsdam, Germany
Institute of Geosciences, University of Potsdam, Karl-Liebknecht-Str. 24/25, 14476 Potsdam, Germany
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Sonja Martens, Christopher Juhlin, Viktor J. Bruckman, Gregor Giebel, Thomas Nagel, Antonio P. Rinaldi, and Michael Kühn
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Michael Kühn and Tim Schöne
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The water level of the Waiwera geothermal reservoir increased in the hours and days after the Kaikoura earthquake on 14 November 2016. We determined in a continuous time series consisting of monthly means of water level data and pumping rates starting in 1986 if events above a certain strength alter groundwater dynamics at Waiwera. A clear correlation cannot be proven but none of the recorded earthquakes led to such a high energy density in Waiwera as the Kaikoura event did.
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Elena Tillner, Maria Langer, Thomas Kempka, and Michael Kühn
Hydrol. Earth Syst. Sci., 20, 1049–1067, https://doi.org/10.5194/hess-20-1049-2016, https://doi.org/10.5194/hess-20-1049-2016, 2016
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M. De Lucia, T. Kempka, and M. Kühn
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Cited articles
Al Ibrahim, M. A., Kerimov, A., Mukerji, T., and Mavko, G.: Particula: A
Simulator Tool for Computational Rock Physics of Granular Media, Geophysics,
84, F85–F95, https://doi.org/10/gkzffr, 2019. a
Curti, E., Xto, J., Borca, C. N., Henzler, K., Huthwelker, T., and Prasianakis,
N. I.: Modelling Ra-Bearing Baryte Nucleation/Precipitation Kinetics at
the Pore Scale: Application to Radioactive Waste Disposal, Eur. J.
Mineral., 31, 247–262, https://doi.org/10/ghbtvb, 2019. a
De Lucia, M. and Kühn, M.: DecTree v1.0 – chemistry speedup in reactive transport simulations: purely data-driven and physics-based surrogates, Geosci. Model Dev., 14, 4713–4730, https://doi.org/10.5194/gmd-14-4713-2021, 2021. a
Dove, P. M. and Czank, C. A.: Crystal Chemical Controls on the Dissolution
Kinetics of the Isostructural Sulfates: Celestite, Anglesite, and Barite,
Geochim. Cosmochim. Ac., 59, 1907–1915, https://doi.org/10/fvq6sw, 1995. a
Kashchiev, D. and van Rosmalen, G. M.: Review: Nucleation in Solutions
Revisited, Cryst. Res. Technol., 38, 555–574, https://doi.org/10/c5sn2n,
2003. a
Legland, D., Arganda-Carreras, I., and Andrey, P.: MorphoLibJ: Integrated
Library and Plugins for Mathematical Morphology with ImageJ,
Bioinformatics, 33, btw413, https://doi.org/10/gfzpdm, 2016. a
Palandri, J. L. and Kharaka, Y. K.: A Compilation of Rate Parameters of
Water-Mineral Interaction Kinetics for Application to Geochemical Modeling,
Report 2004-1068, USGS, 2004. a
Parkhurst, D. L. and Appelo, C.: Description of Input and Examples for
PHREEQC Version 3: A Computer Program for Speciation, Batch-Reaction,
One-Dimensional Transport, and Inverse Geochemical Calculations, Report
6-A43, USGS, Reston, VA, 2013. a
Poonoosamy, J., Curti, E., Kosakowski, G., Grolimund, D., Van Loon, L., and
Mäder, U.: Barite Precipitation Following Celestite Dissolution in a
Porous Medium: A SEM/BSE and μ-XRD/XRF Study,
Geochim. Cosmochim. Ac., 182, 131–144, https://doi.org/10/f8nzm4, 2016. a
Poonoosamy, J., Klinkenberg, M., Deissmann, G., Brandt, F., Bosbach, D.,
Mäder, U., and Kosakowski, G.: Effects of Solution Supersaturation on
Barite Precipitation in Porous Media and Consequences on Permeability:
Experiments and Modelling, Geochim. Cosmochim. Ac., 270, 43–60, https://doi.org/10/ghntxn,
2020. a, b, c, d, e, f, g, h, i, j, k
Prieto, M.: Nucleation and Supersaturation in Porous Media (Revisited),
Mineralogical Magazine, 78, 1437–1447, https://doi.org/10/f65cb9, 2014. a, b, c
Tranter, M., De Lucia, M., Wolfgramm, M., and Kühn, M.: Barite Scale
Formation and Injectivity Loss Models for Geothermal Systems,
Water, 12, 3078, https://doi.org/10/ghntzk, 2020. a
Tranter, M., De Lucia, M., and Kühn, M.: Numerical Investigation of Barite
Scaling Kinetics in Fractures, Geothermics, 91, 102027, https://doi.org/10/ghr89n,
2021a. a, b
Tranter, M.: Supplemental data of publication “Reactive Transport Model of Kinetically Controlled Celestite to Barite Replacement”, Zenodo [data set], https://doi.org/10.5281/zenodo.5055471, 2021b. a, b
Wetzel, M., Kempka, T., and Kühn, M.: Digital rock physics approach to simulate hydraulic effects of anhydrite cement in Bentheim sandstone, Adv. Geosci., 54, 33–39, https://doi.org/10.5194/adgeo-54-33-2020, 2020. a
Wetzel, M., Kempka, T., and Kühn, M.: Diagenetic Trends of Synthetic
Reservoir Sandstone Properties Assessed by Digital Rock Physics,
Minerals, 11, 151, https://doi.org/10/gkzvsq, 2021. a
Zhen-Wu, B., Dideriksen, K., Olsson, J., Raahauge, P., Stipp, S., and
Oelkers, E.: Experimental Determination of Barite Dissolution and
Precipitation Rates as a Function of Temperature and Aqueous Fluid
Composition, Geochim. Cosmochim. Ac., 194, 193–210, https://doi.org/10/f88cq4,
2016. a
Short summary
Barite formation is an important factor for many use cases of the geological subsurface because it may change the rock.
In this modelling study, the replacement reaction of celestite to barite is investigated.
The steps that were identified to play a role are celestite dissolution followed by two-step precipitation of barite: spontaneous formation of small crystals and their subsequent growth.
Explicitly including the processes improve the usability of the models for quantified prediction.
Barite formation is an important factor for many use cases of the geological subsurface because...
